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CHEMDIV-ZINC06901323

 MMsINC code: MMs01059227
Type: Neutral
Formula: C24H28N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC(CC)C)Cc1ccc(cc1)C=C
InChI:   InChI=1/C24H28N2O2/c1-5-17(4)25-14-21-20-12-7-16(3)13-22(20)26(23(21)24(27)28)15-19-10-8-18(6-2)9-11-19/h6-13,17,25H,2,5,14-15H2,1,3-4H3,(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -5.62631  SlogP: 5.76012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922999  Sterimol/B1: 2.84552  Sterimol/B2: 3.16675  Sterimol/B3: 4.72504
  Sterimol/B4: 9.58492  Sterimol/L: 17.6983 
 
 Surface and Volume Properties
  Accessible surface: 660.955  Positive charged surface: 409.688  Negative charged surface: 246.576  Volume: 394
  Hydrophobic surface: 503.529  Hydrophilic surface: 157.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.